(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal

C18H17NO — CID 88907227

IUPAC(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal
SMILESCN1c2ccccc2CCc2cc(/C=C/C=O)ccc21
InChIInChI=1S/C18H17NO/c1-19-17-7-3-2-6-15(17)9-10-16-13-14(5-4-12-20)8-11-18(16)19/h2-8,11-13H,9-10H2,1H3/b5-4+
InChIKeyYXRYGGMZGSTVCR-SNAWJCMRSA-N
MW263.34 g/mol
LogP3.77
Rot. Bonds2

About (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal

(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal (PubChem CID 88907227) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal
PubChem CID88907227
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal
SMILESCN1c2ccccc2CCc2cc(/C=C/C=O)ccc21
InChIInChI=1S/C18H17NO/c1-19-17-7-3-2-6-15(17)9-10-16-13-14(5-4-12-20)8-11-18(16)19/h2-8,11-13H,9-10H2,1H3/b5-4+
InChIKeyYXRYGGMZGSTVCR-SNAWJCMRSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-11,12-dihydro-10H-benzo[b][1]benzazocine
CID 58892341
[(1Z,3E)-1-cyano-4-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)buta-1,3-dienyl] formate
CID 90278288
(2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 58419428
(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 90278490
(2Z,4E)-2-cyano-5-(3-methoxy-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl)penta-2,4-dienoic acid
CID 143983116
11-methyl-2-[4-[(E)-2-[7'-[(E)-2-[4-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]-5,6-dihydrobenzo[b][1]benzazepine
CID 59236687
(E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one
CID 21235336
6-[(E)-5-aminopent-1-enyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 82294405
5-methyl-11,12-dihydrobenzo[c][1]benzazocin-6-one
CID 13447635
3-[(1Z,3Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)buta-1,3-dienyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58696689
(E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
CID 158942785
tricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-6-carbaldehyde
CID 101344698

Frequently Asked Questions

What is the IUPAC name of (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal?
The IUPAC name of (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal (CID 88907227) is (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal?
The canonical SMILES for (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal is CN1c2ccccc2CCc2cc(/C=C/C=O)ccc21.
What is the InChIKey of (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal?
The InChIKey is YXRYGGMZGSTVCR-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H17NO/c1-19-17-7-3-2-6-15(17)9-10-16-13-14(5-4-12-20)8-11-18(16)19/h2-8,11-13H,9-10H2,1H3/b5-4+.
What are the key properties of (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal?
(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal has a molecular weight of 263.34 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal is sourced from PubChem (CID 88907227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).